4-[2-[(1R)-1-[(2R)-3-[(2R,4S)-2-[(3-fluoro-4-methylphenyl)methyl]-4-methoxypyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid

C32H38FNO5 — CID 46932850

IUPAC4-[2-[(1R)-1-[(2R)-3-[(2R,4S)-2-[(3-fluoro-4-methylphenyl)methyl]-4-methoxypyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
SMILESCO[C@H]1C[C@@H](Cc2ccc(C)c(F)c2)N(C[C@@H](O)CO[C@H](C)c2ccccc2-c2ccc(C(=O)O)c(C)c2)C1
InChIInChI=1S/C32H38FNO5/c1-20-9-10-23(15-31(20)33)14-25-16-27(38-4)18-34(25)17-26(35)19-39-22(3)29-7-5-6-8-30(29)24-11-12-28(32(36)37)21(2)13-24/h5-13,15,22,25-27,35H,14,16-19H2,1-4H3,(H,36,37)/t22-,25-,26-,27+/m1/s1
InChIKeyOBEDBUYEHSEGBY-WELLZUMNSA-N
MW535.66 g/mol
LogP5.58
Rot. Bonds11

About 4-[2-[(1R)-1-[(2R)-3-[(2R,4S)-2-[(3-fluoro-4-methylphenyl)methyl]-4-methoxypyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid

4-[2-[(1R)-1-[(2R)-3-[(2R,4S)-2-[(3-fluoro-4-methylphenyl)methyl]-4-methoxypyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid (PubChem CID 46932850) has the molecular formula C32H38FNO5 and a molecular weight of 535.66 g/mol. Its IUPAC name is 4-[2-[(1R)-1-[(2R)-3-[(2R,4S)-2-[(3-fluoro-4-methylphenyl)methyl]-4-methoxypyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[2-[(1R)-1-[(2R)-3-[(2R,4S)-2-[(3-fluoro-4-methylphenyl)methyl]-4-methoxypyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
PubChem CID46932850
Molecular FormulaC32H38FNO5
Molecular Weight535.66 g/mol
Exact Mass535.27
IUPAC Name4-[2-[(1R)-1-[(2R)-3-[(2R,4S)-2-[(3-fluoro-4-methylphenyl)methyl]-4-methoxypyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
SMILESCO[C@H]1C[C@@H](Cc2ccc(C)c(F)c2)N(C[C@@H](O)CO[C@H](C)c2ccccc2-c2ccc(C(=O)O)c(C)c2)C1
InChIInChI=1S/C32H38FNO5/c1-20-9-10-23(15-31(20)33)14-25-16-27(38-4)18-34(25)17-26(35)19-39-22(3)29-7-5-6-8-30(29)24-11-12-28(32(36)37)21(2)13-24/h5-13,15,22,25-27,35H,14,16-19H2,1-4H3,(H,36,37)/t22-,25-,26-,27+/m1/s1
InChIKeyOBEDBUYEHSEGBY-WELLZUMNSA-N
XLogP5.58
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.66
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[2-[(1R)-1-[(2R)-3-[(2R,4S)-2-[(3-fluoro-4-methylphenyl)methyl]-4-methoxypyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1R)-1-[(2R)-3-[(2R,4S)-2-[(3-fluoro-4-methylphenyl)methyl]-4-methoxypyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid?
The IUPAC name of 4-[2-[(1R)-1-[(2R)-3-[(2R,4S)-2-[(3-fluoro-4-methylphenyl)methyl]-4-methoxypyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid (CID 46932850) is 4-[2-[(1R)-1-[(2R)-3-[(2R,4S)-2-[(3-fluoro-4-methylphenyl)methyl]-4-methoxypyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[2-[(1R)-1-[(2R)-3-[(2R,4S)-2-[(3-fluoro-4-methylphenyl)methyl]-4-methoxypyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[2-[(1R)-1-[(2R)-3-[(2R,4S)-2-[(3-fluoro-4-methylphenyl)methyl]-4-methoxypyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid is CO[C@H]1C[C@@H](Cc2ccc(C)c(F)c2)N(C[C@@H](O)CO[C@H](C)c2ccccc2-c2ccc(C(=O)O)c(C)c2)C1.
What is the InChIKey of 4-[2-[(1R)-1-[(2R)-3-[(2R,4S)-2-[(3-fluoro-4-methylphenyl)methyl]-4-methoxypyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid?
The InChIKey is OBEDBUYEHSEGBY-WELLZUMNSA-N. The full InChI is InChI=1S/C32H38FNO5/c1-20-9-10-23(15-31(20)33)14-25-16-27(38-4)18-34(25)17-26(35)19-39-22(3)29-7-5-6-8-30(29)24-11-12-28(32(36)37)21(2)13-24/h5-13,15,22,25-27,35H,14,16-19H2,1-4H3,(H,36,37)/t22-,25-,26-,27+/m1/s1.
What are the key properties of 4-[2-[(1R)-1-[(2R)-3-[(2R,4S)-2-[(3-fluoro-4-methylphenyl)methyl]-4-methoxypyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid?
4-[2-[(1R)-1-[(2R)-3-[(2R,4S)-2-[(3-fluoro-4-methylphenyl)methyl]-4-methoxypyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid has a molecular weight of 535.66 g/mol, XLogP of 5.58, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1R)-1-[(2R)-3-[(2R,4S)-2-[(3-fluoro-4-methylphenyl)methyl]-4-methoxypyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid is sourced from PubChem (CID 46932850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).